bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one

C65H102N20O3S — CID 158356366

IUPACbis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one
SMILESCc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)n1.Cc1nn(C)c(=O)n1C.Cc1nnc(C)n1C.Cc1nnn(C)c1C.Cc1nnoc1C.Cc1nnoc1C.Cc1nnsc1C
InChIInChI=1S/3C10H15N.C8H12N2.C5H9N3O.2C5H9N3.2C4H6N2O.C4H6N2S/c3*1-6-7(2)9(4)11-10(5)8(6)3;1-5-6(2)9-8(4)10-7(5)3;1-4-6-8(3)5(9)7(4)2;1-4-6-7-5(2)8(4)3;1-4-5(2)8(3)7-6-4;3*1-3-4(2)7-6-5-3/h3*1-5H3;1-4H3;1-3H3;2*1-3H3;3*1-2H3
InChIKeyGSXUKNFCYYHDGZ-UHFFFAOYSA-N
MW1243.73 g/mol
LogP12.40
Rot. Bonds

About bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one

bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one (PubChem CID 158356366) has the molecular formula C65H102N20O3S and a molecular weight of 1243.73 g/mol. Its IUPAC name is bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Namebis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one
PubChem CID158356366
Molecular FormulaC65H102N20O3S
Molecular Weight1243.73 g/mol
Exact Mass1242.82
IUPAC Namebis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one
SMILESCc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)n1.Cc1nn(C)c(=O)n1C.Cc1nnc(C)n1C.Cc1nnn(C)c1C.Cc1nnoc1C.Cc1nnoc1C.Cc1nnsc1C
InChIInChI=1S/3C10H15N.C8H12N2.C5H9N3O.2C5H9N3.2C4H6N2O.C4H6N2S/c3*1-6-7(2)9(4)11-10(5)8(6)3;1-5-6(2)9-8(4)10-7(5)3;1-4-6-8(3)5(9)7(4)2;1-4-6-7-5(2)8(4)3;1-4-5(2)8(3)7-6-4;3*1-3-4(2)7-6-5-3/h3*1-5H3;1-4H3;1-3H3;2*1-3H3;3*1-2H3
InChIKeyGSXUKNFCYYHDGZ-UHFFFAOYSA-N
XLogP12.40
TPSA269.31 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.73
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

1,2,3,4,5,6-Hexamethylpyridin-1-ium;1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
CID 158178496
2,3,4,5,6-Pentamethyl-1-propan-2-ylpyridin-1-ium;1,2,4,5-tetramethyl-3-propan-2-ylimidazol-1-ium;2,3,5,6-tetramethyl-1-propan-2-ylpyrazin-1-ium;2,3,4,5-tetramethyl-1-propan-2-ylpyrazol-2-ium;3,4,5,6-tetramethyl-1-propan-2-ylpyridazin-1-ium;2,4,5,6-tetramethyl-1-propan-2-ylpyrimidin-1-ium;2,4,5-trimethyl-3-propan-2-yl-1,3-oxazol-3-ium;2,4,5-trimethyl-3-propan-2-yl-1,3-thiazol-3-ium;1,3,5-trimethyl-4-propan-2-yl-1,2,4-triazol-4-ium
CID 158302054
1,2,3,4,4,5,5-Heptamethylimidazol-1-ium;1,2,3,4,5,6-hexamethylpyridin-1-ium;1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,5,6-pentamethylpyrazin-1-ium;1,2,3,4,5-pentamethylpyrazol-2-ium;1,3,4,5,6-pentamethylpyridazin-1-ium;1,2,4,5,6-pentamethylpyrimidin-1-ium;2,3,4,5-tetramethyl-1,3-oxazol-3-ium;2,3,4,5-tetramethyl-1,3-thiazol-3-ium;1,3,4,5-tetramethyl-1,2,4-triazol-4-ium
CID 162172196

Frequently Asked Questions

What is the IUPAC name of bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one?
The IUPAC name of bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one (CID 158356366) is bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one?
The canonical SMILES for bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one is Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)n1.Cc1nn(C)c(=O)n1C.Cc1nnc(C)n1C.Cc1nnn(C)c1C.Cc1nnoc1C.Cc1nnoc1C.Cc1nnsc1C.
What is the InChIKey of bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one?
The InChIKey is GSXUKNFCYYHDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H15N.C8H12N2.C5H9N3O.2C5H9N3.2C4H6N2O.C4H6N2S/c3*1-6-7(2)9(4)11-10(5)8(6)3;1-5-6(2)9-8(4)10-7(5)3;1-4-6-8(3)5(9)7(4)2;1-4-6-7-5(2)8(4)3;1-4-5(2)8(3)7-6-4;3*1-3-4(2)7-6-5-3/h3*1-5H3;1-4H3;1-3H3;2*1-3H3;3*1-2H3.
What are the key properties of bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one?
bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one has a molecular weight of 1243.73 g/mol, XLogP of 12.40, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dimethyloxadiazole);4,5-dimethylthiadiazole;tris(2,3,4,5,6-pentamethylpyridine);2,4,5,6-tetramethylpyrimidine;1,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole;2,4,5-trimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 158356366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).